2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate

C16H18BrNO5 — CID 2634148

IUPAC2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCOc1c(Br)cc(/C=C(/C#N)C(=O)OCCOC)cc1OC
InChIInChI=1S/C16H18BrNO5/c1-4-22-15-13(17)8-11(9-14(15)21-3)7-12(10-18)16(19)23-6-5-20-2/h7-9H,4-6H2,1-3H3/b12-7-
InChIKeyIILCKUYLITZKAQ-GHXNOFRVSA-N
MW384.23 g/mol
LogP2.95
Rot. Bonds8

About 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate

2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 2634148) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID2634148
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCOc1c(Br)cc(/C=C(/C#N)C(=O)OCCOC)cc1OC
InChIInChI=1S/C16H18BrNO5/c1-4-22-15-13(17)8-11(9-14(15)21-3)7-12(10-18)16(19)23-6-5-20-2/h7-9H,4-6H2,1-3H3/b12-7-
InChIKeyIILCKUYLITZKAQ-GHXNOFRVSA-N
XLogP2.95
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
CID 5128850
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19580236
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate (CID 2634148) is 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate is CCOc1c(Br)cc(/C=C(/C#N)C(=O)OCCOC)cc1OC.
What is the InChIKey of 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is IILCKUYLITZKAQ-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-4-22-15-13(17)8-11(9-14(15)21-3)7-12(10-18)16(19)23-6-5-20-2/h7-9H,4-6H2,1-3H3/b12-7-.
What are the key properties of 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate?
2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 384.23 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2634148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).